Table 1 Enthalpy of adsorption of CO2 in protonated chabazite (kcal mol−1) computed using different target and sampling methods
From: Coupled cluster finite temperature simulations of periodic materials via machine learning
Target method | Sampling method | Enthalpy (kcal mol−1) |
|---|---|---|
PBE + D2 | MD | −9.72 ± 0.27 |
MP2 | MLPT | −9.50 ± 0.24 |
CCSD(T) | MLPT | −8.32 ± 0.28 |
CCSD(T) | MLMC | −8.09 ± 0.71 |
Experiment49 | Adsorption isotherms | −8.41 |
